methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate

C25H42O4S — CID 15617465

IUPACmethyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCc1ccccc1C(SCCC(=O)OC)C(O)CO
InChIInChI=1S/C25H42O4S/c1-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-22(21)25(23(27)20-26)30-19-18-24(28)29-2/h13-14,16-17,23,25-27H,3-12,15,18-20H2,1-2H3
InChIKeyQBVUCVGZXHJSKY-UHFFFAOYSA-N
MW438.67 g/mol
LogP5.84
Rot. Bonds18

About methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate

methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate (PubChem CID 15617465) has the molecular formula C25H42O4S and a molecular weight of 438.67 g/mol. Its IUPAC name is methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
PubChem CID15617465
Molecular FormulaC25H42O4S
Molecular Weight438.67 g/mol
Exact Mass438.28
IUPAC Namemethyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
SMILESCCCCCCCCCCCCc1ccccc1C(SCCC(=O)OC)C(O)CO
InChIInChI=1S/C25H42O4S/c1-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-22(21)25(23(27)20-26)30-19-18-24(28)29-2/h13-14,16-17,23,25-27H,3-12,15,18-20H2,1-2H3
InChIKeyQBVUCVGZXHJSKY-UHFFFAOYSA-N
XLogP5.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
methyl 3-[1-(2-dodec-1-en-5-ylphenyl)-2-hydroxy-3-(2-methoxy-2-oxoethyl)sulfanylpropyl]sulfanylpropanoate
CID 67944550
CID 175501209
CID 175501209
tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
CID 15617409
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
(2-butylphenyl) heptanoate
CID 174752074
methyl 2-(2-butylphenyl)acetate
CID 141125258
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
CID 67864330
CID 67864330

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate (CID 15617465) is methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate is CCCCCCCCCCCCc1ccccc1C(SCCC(=O)OC)C(O)CO.
What is the InChIKey of methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate?
The InChIKey is QBVUCVGZXHJSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4S/c1-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-22(21)25(23(27)20-26)30-19-18-24(28)29-2/h13-14,16-17,23,25-27H,3-12,15,18-20H2,1-2H3.
What are the key properties of methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate?
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate has a molecular weight of 438.67 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate is sourced from PubChem (CID 15617465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).